methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]carbamate

C33H44N4O6S — CID 23644626

IUPACmethyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](Cc1ccccc1-c1ccccc1)C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-18-16-27(34)17-19-29)28(23-38)14-9-10-20-35-32(39)31(36-33(40)43-3)21-26-13-7-8-15-30(26)25-11-5-4-6-12-25/h4-8,11-13,15-19,24,28,31,38H,9-10,14,20-23,34H2,1-3H3,(H,35,39)(H,36,40)/t28?,31-/m0/s1
InChIKeyITPCOYBFHFPVCV-JFINJBMXSA-N
MW624.80 g/mol
LogP4.20
Rot. Bonds16

About methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]carbamate

methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]carbamate (PubChem CID 23644626) has the molecular formula C33H44N4O6S and a molecular weight of 624.80 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]carbamate
PubChem CID23644626
Molecular FormulaC33H44N4O6S
Molecular Weight624.80 g/mol
Exact Mass624.30
IUPAC Namemethyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](Cc1ccccc1-c1ccccc1)C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-18-16-27(34)17-19-29)28(23-38)14-9-10-20-35-32(39)31(36-33(40)43-3)21-26-13-7-8-15-30(26)25-11-5-4-6-12-25/h4-8,11-13,15-19,24,28,31,38H,9-10,14,20-23,34H2,1-3H3,(H,35,39)(H,36,40)/t28?,31-/m0/s1
InChIKeyITPCOYBFHFPVCV-JFINJBMXSA-N
XLogP4.20
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.80
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]carbamate (CID 23644626) is methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]carbamate is COC(=O)N[C@@H](Cc1ccccc1-c1ccccc1)C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]carbamate?
The InChIKey is ITPCOYBFHFPVCV-JFINJBMXSA-N. The full InChI is InChI=1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-18-16-27(34)17-19-29)28(23-38)14-9-10-20-35-32(39)31(36-33(40)43-3)21-26-13-7-8-15-30(26)25-11-5-4-6-12-25/h4-8,11-13,15-19,24,28,31,38H,9-10,14,20-23,34H2,1-3H3,(H,35,39)(H,36,40)/t28?,31-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]carbamate?
methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]carbamate has a molecular weight of 624.80 g/mol, XLogP of 4.20, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3-(2-phenylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 23644626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).